REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aht_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.241 110.050 108.800 0.014 0.000 2.189 2 G HA2 -0.209 3.754 3.960 0.004 0.000 0.267 2 G HA3 -0.209 3.754 3.960 0.004 0.000 0.267 2 G C -0.272 174.642 174.900 0.022 0.000 0.975 2 G CA 0.726 45.835 45.100 0.014 0.000 0.644 2 G HN 1.373 nan 8.290 nan 0.000 0.537 3 L N 1.061 122.301 121.223 0.029 0.000 2.277 3 L HA 0.455 4.797 4.340 0.004 0.000 0.284 3 L C 0.850 177.753 176.870 0.056 0.000 1.028 3 L CA -0.888 53.976 54.840 0.040 0.000 0.835 3 L CB 1.114 43.192 42.059 0.032 0.000 1.215 3 L HN 0.090 nan 8.230 nan 0.000 0.425 4 R N 3.884 124.437 120.500 0.089 0.000 2.401 4 R HA 0.124 4.466 4.340 0.004 0.000 0.299 4 R C -1.565 174.802 176.300 0.111 0.000 1.064 4 R CA -1.528 54.650 56.100 0.129 0.000 1.000 4 R CB 0.600 31.040 30.300 0.233 0.000 0.973 4 R HN 0.307 nan 8.270 nan 0.000 0.438 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.654 177.937 177.300 -0.027 0.000 1.153 5 P CA 1.404 64.517 63.100 0.020 0.000 0.858 5 P CB 0.198 31.905 31.700 0.012 0.000 0.789 6 L N -4.110 117.080 121.223 -0.055 0.000 2.591 6 L HA 0.089 4.432 4.340 0.004 0.000 0.228 6 L C 1.262 177.748 176.870 -0.639 0.000 1.133 6 L CA 0.500 55.153 54.840 -0.311 0.000 0.880 6 L CB -0.271 41.563 42.059 -0.376 0.000 1.033 6 L HN -0.030 nan 8.230 nan 0.000 0.450 7 F N -0.858 119.092 119.950 -0.000 0.000 2.009 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.228 7 F C 2.156 177.956 175.800 -0.000 0.000 1.168 7 F CA -0.263 57.737 58.000 -0.000 0.000 1.286 7 F CB -0.212 38.788 39.000 -0.000 0.000 1.725 7 F HN -0.301 nan 8.300 nan 0.000 0.418 8 E N 1.204 121.534 120.200 0.217 0.000 2.085 8 E HA -0.168 4.184 4.350 0.004 0.000 0.194 8 E C 1.737 178.374 176.600 0.062 0.000 0.994 8 E CA 1.518 57.984 56.400 0.111 0.000 0.801 8 E CB -0.250 29.500 29.700 0.083 0.000 0.743 8 E HN 0.236 nan 8.360 nan 0.000 0.453 9 K N 0.328 120.757 120.400 0.049 0.000 2.280 9 K HA -0.080 4.243 4.320 0.004 0.000 0.202 9 K C 1.296 177.898 176.600 0.004 0.000 1.047 9 K CA 0.883 57.182 56.287 0.021 0.000 0.942 9 K CB 0.034 32.543 32.500 0.014 0.000 0.739 9 K HN 0.070 nan 8.250 nan 0.000 0.457 10 K N 0.177 120.573 120.400 -0.006 0.000 2.358 10 K HA 0.082 4.405 4.320 0.004 0.000 0.200 10 K C 0.152 176.747 176.600 -0.008 0.000 1.030 10 K CA -0.032 56.240 56.287 -0.025 0.000 1.097 10 K CB 0.760 33.217 32.500 -0.072 0.000 0.862 10 K HN -0.100 nan 8.250 nan 0.000 0.534 11 S N 1.086 116.797 115.700 0.019 0.000 3.698 11 S HA -0.137 4.336 4.470 0.004 0.000 0.338 11 S C -0.284 174.342 174.600 0.043 0.000 1.089 11 S CA 0.259 58.479 58.200 0.032 0.000 0.991 11 S CB -1.256 61.955 63.200 0.019 0.000 0.909 11 S HN 0.266 nan 8.310 nan 0.000 0.485 12 L N 1.277 122.539 121.223 0.065 0.000 2.329 12 L HA 0.598 4.941 4.340 0.004 0.000 0.279 12 L C 0.737 177.773 176.870 0.278 0.000 1.014 12 L CA -0.768 54.132 54.840 0.099 0.000 0.814 12 L CB 1.522 43.563 42.059 -0.030 0.000 1.257 12 L HN 0.300 nan 8.230 nan 0.000 0.424 13 E N 2.110 122.452 120.200 0.237 0.000 2.700 13 E HA 0.544 4.897 4.350 0.004 0.000 0.253 13 E C -0.855 175.891 176.600 0.244 0.000 1.175 13 E CA -0.754 55.768 56.400 0.203 0.000 1.010 13 E CB 2.637 32.392 29.700 0.091 0.000 1.284 13 E HN 0.407 nan 8.360 nan 0.000 0.557 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494